MMsINC Database Search


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MMsINC code: MMs00874927

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C22H21N3O2/c1-14-5-9-16(10-6-14)20-19-18(23(3)22(27)24(4)21(19)26)13-25(20)17-11-7-15(2)8-12-17/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6258 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.23003	SlogP: 4.40294	Reactive groups: 0

Topological Properties
Globularity: 0.0546765	Sterimol/B1: 2.35895	Sterimol/B2: 2.86461	Sterimol/B3: 3.47346
Sterimol/B4: 9.99291	Sterimol/L: 15.2853

Surface and Volume Properties
Accessible surface: 612.421	Positive charged surface: 414.259	Negative charged surface: 198.162	Volume: 352.875
Hydrophobic surface: 537.268	Hydrophilic surface: 75.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.